Crystallography Open Database

Information card for entry 1501884

Preview

Coordinates	1501884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66.86 H47.72
Calculated formula	C66.858 H47.716
SMILES	c1ccc(cc1)c1c2ccccc2c(c2c1cccc2)c1cccc2c1cccc2.c1ccc(cc1)c1c2ccccc2c(c2c1cccc2)c1cccc2c1cccc2.Cc1ccccc1
Title of publication	Restricted rotation in 9-phenyl-anthracenes: a prediction fulfilled.
Authors of publication	Nikitin, Kirill; Müller-Bunz, Helge; Ortin, Yannick; Muldoon, Jimmy; McGlinchey, Michael J.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	256 - 259
a	11.4349 ± 0.0001 Å
b	12.9659 ± 0.0002 Å
c	16.4853 ± 0.0003 Å
α	74.056 ± 0.002°
β	86.58 ± 0.001°
γ	85.989 ± 0.001°
Cell volume	2342.31 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501884.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501884.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501884.cif
35229	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501883, 1501884 via cif-deposit CGI script.	1501884.cif